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CHEBI:181788 - Valine conjugated chenodeoxycholic acid

ChEBI IDCHEBI:181788
ChEBI NameValine conjugated chenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H49NO5
Net Charge0
Average Mass491.713
Monoisotopic Mass491.36107
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NC(C(=O)O)C(C)C)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-29(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1
InChIKeyDWKUILAFNXKAFN-OKQJRZLPSA-N
ChEBI Ontology
Outgoing Relation(s)
Valine conjugated chenodeoxycholic acid (CHEBI:181788) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-methylbutanoic acid